methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 356094
• 分子式: C17H21N5S2
• 平均质量: 359.51214
• 单一同位素质量: 359.1238377
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(ccs1)C)C)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C17H21N5S2/c1-13-6-9-23-15(13)10-21(2)11-16-19-20-17(22(16)3)24-12-14-4-7-18-8-5-14/h4-9H,10-12H2,1-3H3
• InChIKey: JPPSEMGOJDIVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-{4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7924247
• LogD (pH = 7.4): 2.9385817
• Log P: 2.9988291
• 摩尔折射率: 103.2762 cm^3
• 极化性: 38.681755 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -3.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7